(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine

C15H22F3N — CID 90210058

IUPAC(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine
SMILESC[C@H](N)CCc1cc(C(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N/c1-10(19)5-6-11-7-12(14(2,3)4)9-13(8-11)15(16,17)18/h7-10H,5-6,19H2,1-4H3/t10-/m0/s1
InChIKeyXVKCQKGGWUGOCG-JTQLQIEISA-N
MW273.34 g/mol
LogP4.28
Rot. Bonds3

About (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine

(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 90210058) has the molecular formula C15H22F3N and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID90210058
Molecular FormulaC15H22F3N
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Name(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine
SMILESC[C@H](N)CCc1cc(C(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C15H22F3N/c1-10(19)5-6-11-7-12(14(2,3)4)9-13(8-11)15(16,17)18/h7-10H,5-6,19H2,1-4H3/t10-/m0/s1
InChIKeyXVKCQKGGWUGOCG-JTQLQIEISA-N
XLogP4.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine (CID 90210058) is (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine is C[C@H](N)CCc1cc(C(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is XVKCQKGGWUGOCG-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22F3N/c1-10(19)5-6-11-7-12(14(2,3)4)9-13(8-11)15(16,17)18/h7-10H,5-6,19H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine?
(2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 273.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-tert-butyl-5-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 90210058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).